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PUBCHEM-ZINC01532865

 MMsINC code: MMs02813772
Type: Neutral
Formula: C5H6O6
SMILES:   OC(CC(=O)C(O)=O)C(O)=O
InChI:   InChI=1/C5H6O6/c6-2(4(8)9)1-3(7)5(10)11/h2,6H,1H2,(H,8,9)(H,10,11)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=24.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.097 g/mol  logS: 0.40705  SlogP: -1.5243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847737  Sterimol/B1: 2.57409  Sterimol/B2: 2.79744  Sterimol/B3: 3.1351
  Sterimol/B4: 3.93297  Sterimol/L: 10.8559 
 
 Surface and Volume Properties
  Accessible surface: 316.326  Positive charged surface: 172.318  Negative charged surface: 144.008  Volume: 124.625
  Hydrophobic surface: 44.8023  Hydrophilic surface: 271.5237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02813773
PUBCHEM-ZINC01532865